(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one

C18H23FO2 — CID 95987607

IUPAC(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one
SMILESCCCCC[C@@H]1CCC(c2ccc(OC)cc2F)=CC1=O
InChIInChI=1S/C18H23FO2/c1-3-4-5-6-13-7-8-14(11-18(13)20)16-10-9-15(21-2)12-17(16)19/h9-13H,3-8H2,1-2H3/t13-/m1/s1
InChIKeyKDDSGXZPTTXXKY-CYBMUJFWSA-N
MW290.38 g/mol
LogP4.78
Rot. Bonds6

About (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one

(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one (PubChem CID 95987607) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one
PubChem CID95987607
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one
SMILESCCCCC[C@@H]1CCC(c2ccc(OC)cc2F)=CC1=O
InChIInChI=1S/C18H23FO2/c1-3-4-5-6-13-7-8-14(11-18(13)20)16-10-9-15(21-2)12-17(16)19/h9-13H,3-8H2,1-2H3/t13-/m1/s1
InChIKeyKDDSGXZPTTXXKY-CYBMUJFWSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one?
The IUPAC name of (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one (CID 95987607) is (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one is CCCCC[C@@H]1CCC(c2ccc(OC)cc2F)=CC1=O.
What is the InChIKey of (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one?
The InChIKey is KDDSGXZPTTXXKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23FO2/c1-3-4-5-6-13-7-8-14(11-18(13)20)16-10-9-15(21-2)12-17(16)19/h9-13H,3-8H2,1-2H3/t13-/m1/s1.
What are the key properties of (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one?
(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one has a molecular weight of 290.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one is sourced from PubChem (CID 95987607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).